Structural, electronic and magnetic properties of Tin Mo (n = 1 − 7) clusters

The ground state structures of Ti n Mo and Ti n +1 ( n = 1 − 7) clusters and their structural, electronic and magnetic properties are investigated with the density functional method at B3LYP/LanL2DZ level. One Mo atom substituted Ti n +1 structure is the dominant growth pattern, and the Ti n Mo clusters exhibit enhanced structural stabilities according to the averaged binding energies. The electronic properties are also discussed by investigating chemical hardness and HOMO-LUMO energy gap. The results reveal that Ti 3 Mo and Ti 5 Mo keep higher chemical stabilities when compared with the other clusters. For all the studied clusters, the Mo atoms always get electrons from Ti atoms and present negative charges. Moreover, the doping of Mo in the bare titanium clusters can alter the magnetic moments of them. Ti 3 Mo and Ti 5 Mo show relatively large total magnetic moments, which may be related to the presence of exchange splitting behavior in their densities of states. Graphical abstract